Theoretical characterization of the reactions CH(3)XCH(2)O(2) + NO (X = O, S)

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2011 (EN)
Theoretical characterization of the reactions CH(3)XCH(2)O(2) + NO (X = O, S) (EN)

Kosmas, A. M. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Kosmas, A. M. (EN)

The reactions of NO with the peroxy radicals CH(3)SCH(2)O(2) and CH(3)OCH(2)O(2) are investigated using ab initio and DFT electronic structure methods. The peroxy nitrite association adducts, CH(3)XCH(2)OONO, and the isomeric nitrate compounds, CH(3)XCH(2)ONO(2), X = O, S. are theoretically characterized and the heat of formation parameters are evaluated. The formation of the products, the oxy radical and nitrogen dioxide, CH(3)XCH(2)O + NO(2), take place in both cases, through the dissociation of the reaction intermediate, cis-CH(3)XCH(2)OONO, via low activation barriers located late in the exit valley. The negligible activation energies are in good agreement with the large rate coefficients observed experimentally. (C) 2011 Elsevier B.V. All rights reserved. (EN)

methoxymethyl peroxy nitrite (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Computational and Theoretical Chemistry (EN)

English

2011

<Go to ISI>://000292227000006

Elsevier (EN)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)